相关论文: Generic bond energy formalism within the modified …
The self-consistent quasiparticle RPA (SCQRPA) is constructed to study the effects of fluctuations on pairing properties in nuclei at finite temperature and z-projection M of angular momentum. Particle-number projection (PNP) is taken into…
The usual strategy for deducing the $\pi\mbox{--}\pi^\ast$ electronic energy (or optical bandgap) in a molecule with an "infinite" number of conjugated double bonds consists in fitting a function with some adjustable parameters to the…
In this paper, we develop a nonlinear reduction framework based on our recently introduced extended group finite element method. By interpolating nonlinearities onto approximation spaces defined with the help of finite elements, the…
Semi-empirical quantum mechanical methods traditionally expand the electron density in a minimal, valence-only electron basis set. The minimal-basis approximation causes molecular polarization to be underestimated, and hence intermolecular…
This work presents an abstract framework for the design, implementation, and analysis of the multiscale spectral generalized finite element method (MS-GFEM), a particular numerical multiscale method originally proposed in [I. Babuska and R.…
The geometric multigrid algorithm is an efficient numerical method for solving a variety of elliptic partial differential equations (PDEs). The method damps errors at progressively finer grid scales, resulting in faster convergence compared…
Predictive models of thermodynamic properties of mixtures are paramount in chemical engineering and chemistry. Classical thermodynamic models are successful in generalizing over (continuous) conditions like temperature and concentration. On…
This work presents an Iterative Constraint Energy Minimizing Generalized Multiscale Finite Element Method (ICEM-GMsFEM) for solving the contact problem with high contrast coefficients. The model problem can be characterized by a variational…
By judicious use of extrapolations to the 1-particle basis set limit and $n$-particle calibration techniques, total atomization energies of molecules with up to four heavy atoms can be obtained with calibration accuracy (1 kJ/mol or better,…
Size extensivity, defined as the correct scaling of energy with system size, is a desirable property for any many-body method. Traditional CI methods are not size extensive hence the error increases as the system gets larger. Coupled…
The Many-Body Expansion (MBE) is a useful tool to simulate condensed phase chemical systems, often avoiding the steep computational cost of usual electronic structure methods. However, it often requires higher than 2-body terms to achieve…
The problem of the microscopic description of excited states of the even-even open-shell atomic nuclei is considered. A model is formulated which allows one to go beyond the quasiparticle random phase approximation. The physical content of…
In this work we continue and extend our recent work on the correlation energy of the quantized electron gas of uniform density at temperature $T=0$. As before we utilize the methods, properties, and results obtained by means of classical…
In this paper we consider the numerical upscaling of the Brinkman equation in the presence of high-contrast permeability fields. We develop and analyze a robust and efficient Generalized Multiscale Finite Element Method (GMsFEM) for the…
In this paper, we consider the quasi-gas-dynamic (QGD) model in a multiscale environment. The model equations can be regarded as a hyperbolic regularization and are derived from kinetic equations. So far, the research on QGD models has been…
This paper investigates an efficient exponential integrator generalized multiscale finite element method for solving a class of time-evolving partial differential equations in bounded domains. The proposed method first performs the spatial…
We present an extension to the iterative Boltzmann inversion method to generate coarse-grained models with three-body intramolecular potentials that can reproduce correlations in structural distribution functions. The coarse-grained…
In this paper, we combine discrete empirical interpolation techniques, global mode decomposition methods, and local multiscale methods, such as the Generalized Multiscale Finite Element Method (GMsFEM), to reduce the computational…
Background: To access selected excited states of nuclei, within the framework of nuclear density functional theory, the quasiparticle random phase approximation (QRPA) is commonly used. Purpose: We present a computationally efficient, fully…
Force-based atomistic-continuum hybrid methods are the only known pointwise consistent methods for coupling a general atomistic model to a finite element continuum model. For this reason, and due to their algorithmic simplicity, force-based…